Crystallography Open Database

Information card for entry 1550763

Preview

Coordinates	1550763.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H55 Cl4 Fe2 N3 O
Calculated formula	C41 H55 Cl4 Fe2 N3 O
SMILES	[Fe]12(Cl)(O[Fe](Cl)(Cl)Cl)[n]3c4c(cc5c3C(=[N]2c2c(cccc2C(C)C)C(C)C)CCCCC5)CCCCCC4=[N]1c1c(C(C)C)cccc1C(C)C
Title of publication	Enhancing thermostability of iron ethylene polymerization catalysts through N,N,N-chelation of doubly fused α,α′-bis(arylimino)-2,3:5,6-bis(hexamethylene)pyridines
Authors of publication	Wang, Zheng; Zhang, Randi; Zhang, Wenjuan; Solan, Gregory; Liu, Qingbin; tongling, liang; Sun, Wen Hua
Journal of publication	Catalysis Science & Technology
Year of publication	2019
a	12.228 ± 0.002 Å
b	21.82 ± 0.004 Å
c	16.338 ± 0.003 Å
α	90°
β	104.2 ± 0.03°
γ	90°
Cell volume	4226 ± 1.4 Å³
Cell temperature	175.15 K
Ambient diffraction temperature	175.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0943
Residual factor for significantly intense reflections	0.084
Weighted residual factors for significantly intense reflections	0.1395
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.0385
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
214225 (current)	2019-03-21	cif/ Adding structures of 1550762, 1550763 via cif-deposit CGI script.	1550763.cif